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Efficient calculations of impurity diffusivity in metals by linearized multi-band embedded atom method potentials.

Sehyeok Park1, Takuji Oda1

  • 1Department of Nuclear Engineering, Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul 08826, Republic of Korea. oda@snu.ac.kr.

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Summary
This summary is machine-generated.

We introduce linearized multi-band EAM (LMB-EAM), a new computational method for simulating impurity diffusion in metals. LMB-EAM offers improved accuracy over traditional methods, including isotope effects, with efficient computational performance.

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Area of Science:

  • Materials Science
  • Computational Materials Science
  • Chemical Engineering

Background:

  • Impurity diffusivity in metals is critical for material performance and integrity.
  • Traditional molecular dynamics (MD) simulations using empirical potentials (e.g., EAMs) lack accuracy, especially for isotope effects.
  • Machine learning (ML) potentials offer high accuracy but are computationally expensive.

Purpose of the Study:

  • To develop an accurate and computationally efficient method for simulating impurity diffusivity in metals.
  • To introduce and validate the linearized multi-band EAM (LMB-EAM) for impurity diffusion calculations.
  • To provide guidance on constructing accurate potential models for solid metals.

Main Methods:

  • Developed an extended embedded atom method (EAM) potential, termed linearized multi-band EAM (LMB-EAM).
  • Constructed LMB-EAMs using a force-matching method with first-principles calculation data and regularization.
  • Validated LMB-EAM performance for hydrogen (H) diffusion in body-centered cubic tungsten (bcc-W) and oxygen (O) diffusion in liquid sodium (Na).

Main Results:

  • LMB-EAMs were constructed using minimal training data.
  • LMB-EAMs demonstrated superior performance compared to traditional empirical potentials.
  • Calculated diffusion coefficients, including isotope effects, with reasonable accuracy, outperforming empirical potentials and approaching ML potential accuracy.

Conclusions:

  • LMB-EAM provides a balance between accuracy and computational efficiency for impurity diffusivity simulations.
  • The method accurately captures isotope effects in impurity diffusion.
  • Findings guide the development of improved potential models for materials simulations.